2-azaspiro[4.4]nonan-3-one

• ChemBase ID: 42517
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1C(=O)CC2(C1)CCCC2
• Canonical SMILES: O=C1NCC2(C1)CCCC2
• InChI: InChI=1S/C8H13NO/c10-7-5-8(6-9-7)3-1-2-4-8/h1-6H2,(H,9,10)
• InChIKey: JONWDDCKNVVMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 2-azaspiro[4.4]nonan-3-one
• Synonyms: 2-Azaspiro[4.4]nonan-3-one; 2-Azaspiro[4.4]nonan-3-one

Database IDs

• CAS Number: 75751-72-3
• MDL Number: MFCD09864498
• PubChem SID: 162047280
• PubChem CID: 637594

CALCULATED PROPERTIES

• Acid pKa: 14.848903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.58877575
• LogD (pH = 7.4): 0.5887758
• Log P: 0.5887758
• Molar Refractivity: 38.5274 cm^3
• Polarizability: 15.217685 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C; 68 - 70°C
• Hydrophobicity(logP): 0.459

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C8H13NO

DETAILS

Sigma Aldrich - CBR00416

Other Notes
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Legal Information
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